Registration Dossier

Administrative data

Endpoint:
skin irritation: in vitro / ex vivo
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2018
Report Date:
2018

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: REACU Guidance on QSARs R.6 (QSPR adapted specifically from OECD 404 test guideline)
Principles of method if other than guideline:
Following QSAR models were applied to predict the Skin Irritation potential for the test item:
* Danish QSAR Database
The skin irritation potential of the query substance was predicted using a battery of the following three different models incorporated into the tool:
a) SciQSAR
b) Case Ultra
c) LeadScope

* Nexus DEREK
DEREK predicts the skin irritation potential of a substance based on the triggered structural alerts for this endpoint. The report also provides detailed information about each triggered alert and also the strength of the reliability in prediction.

* OECD QSAR Toolbox v4.2
The latest version of the OECD QSAR Toolbox facilitates the profiling of a query substance based on the following skin irritation relevant profilers incorporated into its interface:
- Skin irritation/corrosion Exclusion rules by BfR
- Skin irritation/corrosion Inclusion rules by BfR
- Eye irritation/corrosion Exclusion rules by BfR
- Eye irritation/corrosion Inclusion rules by BfR

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
impurity
Specific details on test material used for the study:
SMILES: O(c(c(O1)cc(c2)C(OCC)OCC)c2)C1

Results and discussion

In vitro

Results
Irritation / corrosion parameter:
other:
Remarks:
QSAR prediction
Remarks on result:
no indication of irritation
Remarks:
QSAR predicted value

Any other information on results incl. tables

* Results with Danish QSAR Database

Model

Prediction for Skin Irritation

SciQSAR

Non-irritant to the skin

(inside the applicability domain)

Leadscope

Non-irritant to the skin

(inside the applicability domain)

CASE Ultra

Non-irritant to the skin

(inside the applicability domain)

* Results with OECD QSAR Toolbox v4.2

Endpoint Specific profilers in OECD QSAR Toolbox

Eye irritation/corrosion Inclusion rules by BfR

Inclusion rules not met

Skin irritation/corrosion Exclusion rules by BfR

Group C Melting Point > 55 C;
Undefined

Skin irritation/corrosion Inclusion rules by BfR

Inclusion rules not met

Eye irritation/corrosion Exclusion rules by BfR

Group C Melting Point > 55 C;
Undefined

 

As per the profiling results, the query substance will not be classified as skin irritant.

 

 

 

* Results with Nexus DEREK

 

No alerts for skin irritation were triggered. Therefore, the substance can be considered as non-irritant to the skin using this tool.

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
Based on multiple QSAR models applied,the test item was predicted as non-irritant to the skin.